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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for BH3PH3 (borane phosphine)
1A1 C3V
1910171554
InChI=1S/BH6P/c1-2/h1-2H3 INChIKey=
HF/CEP-121G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.5505 |
|
-1.5505 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.6187 |
|
0.6187 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1822 |
-1.7893 |
|
-1.7893 |
-0.4151 |
-1.1069 |
H4 |
-1.0238 |
0.5911 |
-1.7893 |
|
-1.7893 |
-0.7511 |
0.9129 |
H5 |
1.0238 |
0.5911 |
-1.7893 |
|
-1.7893 |
1.1662 |
0.1940 |
H6 |
0.0000 |
1.2591 |
1.2800 |
|
1.2800 |
0.4421 |
1.1789 |
H7 |
-1.0904 |
-0.6295 |
1.2800 |
|
1.2800 |
-1.2420 |
-0.2066 |
H8 |
1.0904 |
-0.6295 |
1.2800 |
|
1.2800 |
0.7999 |
-0.9723 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 2.1692 |
1.2061 |
1.2061 |
1.2061 |
3.0979 |
3.0979 |
3.0979 |
P2 |
2.1692 |
| 2.6825 |
2.6825 |
2.6825 |
1.4221 |
1.4221 |
1.4221 |
H3 |
1.2061 |
2.6825 |
| 2.0476 |
2.0476 |
3.9217 |
3.3037 |
3.3037 |
H4 |
1.2061 |
2.6825 |
2.0476 |
| 2.0476 |
3.3037 |
3.3037 |
3.9217 |
H5 |
1.2061 |
2.6825 |
2.0476 |
2.0476 |
| 3.3037 |
3.9217 |
3.3037 |
H6 |
3.0979 |
1.4221 |
3.9217 |
3.3037 |
3.3037 |
| 2.1808 |
2.1808 |
H7 |
3.0979 |
1.4221 |
3.3037 |
3.3037 |
3.9217 |
2.1808 |
| 2.1808 |
H8 |
3.0979 |
1.4221 |
3.3037 |
3.9217 |
3.3037 |
2.1808 |
2.1808 |
|
Maximum atom distance is 3.9217Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
P2 |
H6 |
117.708 |
|
B1 |
P2 |
H7 |
117.708 |
B1 |
P2 |
H8 |
117.708 |
|
P2 |
B1 |
H3 |
101.418 |
P2 |
B1 |
H4 |
101.418 |
|
P2 |
B1 |
H5 |
101.418 |
H3 |
B1 |
H4 |
116.182 |
|
H3 |
B1 |
H5 |
116.182 |
H4 |
B1 |
H5 |
116.182 |
|
H6 |
P2 |
H7 |
100.120 |
H6 |
P2 |
H8 |
100.120 |
|
H7 |
P2 |
H8 |
100.120 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.